[gmx-users] mdrun seems stuck

Jussi Lehtola jussi.lehtola at helsinki.fi
Tue Jun 2 12:26:06 CEST 2009

On Tue, 2009-06-02 at 11:13 +0100, Stefano Meliga wrote:
> The simulation seems just very slow.
> step 0 has appeared on the screen after several minutes and in the log 
> file there's only step zero as well.

You have 43 000 atoms and are using Ewald summation which is O(N^2), so
the simulation really is that slow.

Switch to using coulombtype = PME, that should speed things up.
Jussi Lehtola, FM, Tohtorikoulutettava
Fysiikan laitos, Helsingin Yliopisto
jussi.lehtola at helsinki.fi, p. 191 50632
Mr. Jussi Lehtola, M. Sc., Doctoral Student
Department of Physics, University of Helsinki, Finland
jussi.lehtola at helsinki.fi

More information about the gromacs.org_gmx-users mailing list